3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C20H22N4O2S2 — CID 5192175

IUPAC3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(CCCn1c(=S)[nH]c2ccsc2c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N4O2S2/c25-17(23-12-10-22(11-13-23)15-5-2-1-3-6-15)7-4-9-24-19(26)18-16(8-14-28-18)21-20(24)27/h1-3,5-6,8,14H,4,7,9-13H2,(H,21,27)
InChIKeyBHLIBMXYOUGAOW-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.25
Rot. Bonds5

About 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 5192175) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID5192175
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(CCCn1c(=S)[nH]c2ccsc2c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H22N4O2S2/c25-17(23-12-10-22(11-13-23)15-5-2-1-3-6-15)7-4-9-24-19(26)18-16(8-14-28-18)21-20(24)27/h1-3,5-6,8,14H,4,7,9-13H2,(H,21,27)
InChIKeyBHLIBMXYOUGAOW-UHFFFAOYSA-N
XLogP3.25
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 27671803
ethyl 4-[3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)propanoyl]piperazine-1-carboxylate
CID 3676869
3-[5-(4-benzylpiperazin-1-yl)-5-oxopentyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811818
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
CID 3269971
3-[6-[4-(2,5-dimethylphenyl)piperazin-1-yl]-6-oxohexyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 16811812
3-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 4621037
3-[4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 22422818
3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 56771613
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 115520994
3-[6-(4-ethylpiperazin-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 3554517

Frequently Asked Questions

What is the IUPAC name of 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 5192175) is 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is O=C(CCCn1c(=S)[nH]c2ccsc2c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BHLIBMXYOUGAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c25-17(23-12-10-22(11-13-23)15-5-2-1-3-6-15)7-4-9-24-19(26)18-16(8-14-28-18)21-20(24)27/h1-3,5-6,8,14H,4,7,9-13H2,(H,21,27).
What are the key properties of 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 414.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 5192175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).